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The aim is to identify compounds with both anti-inflammatory and antioxidant properties that act as CysLT1 receptor antagonists.

April 10, 2026PharmaceuticalsOpen Access

Integrated QSAR, Molecular Docking, ADMET Profiling, and Antioxidant Evaluation of Substituted Chromone and Aryloxyalkanoic Acid Derivatives as Potential CysLT1 Receptor Antagonists

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The aim is to identify compounds with both anti-inflammatory and antioxidant properties that act as CysLT1 receptor antagonists.
Analyzed 68 compounds using 2D and 3D QSAR modeling techniques
Performed molecular docking and 100 ns molecular dynamics simulations on the CysLT1 receptor
Conducted ADMET analysis for pharmacokinetic prediction
Evaluated in vitro antioxidant activity using the DPPH method
The 3D-QSAR model showed strong predictive power with R2 = 0.9524
Compounds 25, 41, and 47 exhibited significant binding energies of −9.5, −10.0, and −9.4 kcal/mol, respectively
MD simulations confirmed structural stability for compound 47
ADMET analysis indicated good pharmacokinetic properties for compounds 25 and 41
In vitro antioxidant assays confirmed the efficacy of compounds 25 and 41.

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Evaluates binding potential and antioxidant effects in compounds targeting the CysLT1 receptor, indicating their dual therapeutic applications.

Mahboob Alam (2026) studied this question.

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Evaluates binding potential and antioxidant effects in compounds targeting the CysLT1 receptor, indicating their dual therapeutic applications.